A benchmark of Gutzwiller conjugate gradient minimization method in ground state energy calculations of dimers

Abstract

We present numerical results of ground-state energies of 9 molecules in the well-established G2 molecule set given by the Gutzwiller conjugate gradient minimization (GCGM) method. The method, beyond the commonly used Gutzwiller approximation, was recently developed based on Gutzwiller variational wave functions. We find that compared to benchmark data given by full configuration interaction, GCGM total energies are reasonably well reproduced with the minimum basis set. To include the dynamical correlation beyond the minimal basis calculations, we adopt the local density approximation for the dynamical correlation energy Ec. By comparing the results with benchmark data given by experiments and large-basis configuration interaction, the GCGM total energies with Ec are in general better reproduced, but discrepancies are still observed for some dimers.